CID 28773951

1042613-44-4

Structural Information

Molecular Formula
C13H18N2O4S
SMILES
CC1=CC(=CC=C1)N2CCN(CC2)S(=O)(=O)CC(=O)O
InChI
InChI=1S/C13H18N2O4S/c1-11-3-2-4-12(9-11)14-5-7-15(8-6-14)20(18,19)10-13(16)17/h2-4,9H,5-8,10H2,1H3,(H,16,17)
InChIKey
NOBGXTAUGOMCRI-UHFFFAOYSA-N
Compound name
2-[4-(3-methylphenyl)piperazin-1-yl]sulfonylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

298.09872 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.105996 166.2
[M+Na]+ 321.087938 172.1
[M-H]- 297.091444 168.3
[M+NH4]+ 316.132543 178.1
[M+K]+ 337.061878 168.4
[M+H-H2O]+ 281.095980 158.5
[M+HCOO]- 343.096921 176.2
[M+CH3COO]- 357.112571 196.2
[M+Na-2H]- 319.073386 167.3
[M]+ 298.09817142 165.4
[M]- 298.09926858 165.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.